GENERAL INFO

Title: 000091058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -422.607793961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8996 -0.8660 1.3087 1.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4802 -53.4026 -55.5907 3.7288 -0.2546 2.4492

JOB |

Energies

Energy Value Units
SCF Done: -422.607784063 Eh
Zero-point correction 0.152902 Eh
Thermal correction to Energy 0.163314 Eh
Thermal correction to Enthalpy 0.164258 Eh
Thermal correction to Gibbs Free Energy 0.115987 Eh
Sum of electronic and zero-point Energies -422.454882 Eh
Sum of electronic and thermal Energies -422.444470 Eh
Sum of electronic and thermal Enthalpies -422.443526 Eh
Sum of electronic and thermal Free Energies -422.491797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9051 0.0498 -1.5654 1.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4280 -52.1251 -57.1947 -2.2304 -2.6990 0.2191

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